Information card for entry 2237173

Structure parameters

• Chemical name: 8-Hydroxy-5,7-dimethylquinolin-1-ium hydrogen sulfate
• Formula: C11 H13 N O5 S
• Calculated formula: C11 H13 N O5 S
• SMILES: S(=O)(=O)(O)[O-].Oc1c2[nH+]cccc2c(cc1C)C
• Title of publication: 8-Hydroxy-5,7-dimethylquinolin-1-ium hydrogen sulfate
• Authors of publication: Thanigaimani, Kaliyaperumal; Khalib, Nuridayanti Che; Arshad, Suhana; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o42 - o43
• a: 6.675 ± 0.0009 Å
• b: 11.6952 ± 0.0014 Å
• c: 14.7283 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1149.8 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes